PC-Compound ::= {
  id {
    id cid 60193795
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77
    },
    element {
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      27,
      29,
      29,
      30,
      30,
      31,
      31,
      33,
      33,
      34,
      35,
      36,
      36,
      36,
      37,
      37,
      37,
      38,
      38,
      38
    },
    aid2 {
      27,
      68,
      28,
      32,
      36,
      9,
      34,
      15,
      16,
      19,
      13,
      18,
      28,
      17,
      24,
      57,
      28,
      33,
      67,
      35,
      11,
      12,
      13,
      14,
      16,
      41,
      42,
      15,
      39,
      40,
      43,
      44,
      17,
      21,
      45,
      46,
      47,
      48,
      18,
      27,
      49,
      20,
      50,
      51,
      22,
      23,
      52,
      24,
      29,
      26,
      53,
      54,
      25,
      55,
      56,
      30,
      26,
      58,
      59,
      60,
      61,
      62,
      63,
      31,
      64,
      32,
      65,
      32,
      66,
      34,
      35,
      37,
      38,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 18,
      above 6,
      top 17,
      bottom 27,
      below 49,
      parity clockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      conformers {
        {
          x {
            { 17979, 10, -4 },
            { -27115, 10, -4 },
            { 73329, 10, -4 },
            { -48278, 10, -4 },
            { -9609, 10, -4 },
            { -4556, 10, -4 },
            { 32268, 10, -4 },
            { -16851, 10, -4 },
            { -39795, 10, -4 },
            { 6704, 10, -4 },
            { 886, 10, -3 },
            { 1368, 10, -4 },
            { -3708, 10, -4 },
            { 19471, 10, -4 },
            { -10454, 10, -4 },
            { 4013, 10, -4 },
            { 1955, 10, -3 },
            { 7928, 10, -4 },
            { -15729, 10, -4 },
            { -30867, 10, -4 },
            { 32757, 10, -4 },
            { -37716, 10, -4 },
            { -35843, 10, -4 },
            { 40526, 10, -4 },
            { -50496, 10, -4 },
            { -51725, 10, -4 },
            { 929, 10, -3 },
            { -1704, 10, -3 },
            { 38993, 10, -4 },
            { 54159, 10, -4 },
            { 52615, 10, -4 },
            { 60078, 10, -4 },
            { -27675, 10, -4 },
            { -40944, 10, -4 },
            { -27544, 10, -4 },
            { 8043, 10, -3 },
            { -48444, 10, -4 },
            { -15931, 10, -4 },
            { -1485, 10, -4 },
            { 9461, 10, -4 },
            { 19358, 10, -4 },
            { 3519, 10, -4 },
            { -13562, 10, -4 },
            { -793, 10, -4 },
            { -11122, 10, -4 },
            { -19739, 10, -4 },
            { 4332, 10, -4 },
            { 10802, 10, -4 },
            { 7995, 10, -4 },
            { -12356, 10, -4 },
            { -12578, 10, -4 },
            { -34769, 10, -4 },
            { -32607, 10, -4 },
            { -37948, 10, -4 },
            { -34756, 10, -4 },
            { -30421, 10, -4 },
            { 35151, 10, -4 },
            { -53632, 10, -4 },
            { -56927, 10, -4 },
            { -58632, 10, -4 },
            { -55657, 10, -4 },
            { -392, 10, -4 },
            { 1325, 10, -3 },
            { 3337, 10, -3 },
            { 59393, 10, -4 },
            { 57339, 10, -4 },
            { -7973, 10, -4 },
            { 18665, 10, -4 },
            { 80624, 10, -4 },
            { 76586, 10, -4 },
            { 90809, 10, -4 },
            { -5065, 10, -3 },
            { -58043, 10, -4 },
            { -43049, 10, -4 },
            { -9186, 10, -4 },
            { -18914, 10, -4 },
            { -10329, 10, -4 }
          },
          y {
            { -36567, 10, -4 },
            { -9673, 10, -4 },
            { 6246, 10, -4 },
            { -45877, 10, -4 },
            { 33993, 10, -4 },
            { -11725, 10, -4 },
            { -15784, 10, -4 },
            { -30271, 10, -4 },
            { -5399, 10, -3 },
            { 10682, 10, -4 },
            { 24319, 10, -4 },
            { 13067, 10, -4 },
            { 2446, 10, -4 },
            { 2484, 10, -4 },
            { 22825, 10, -4 },
            { 36405, 10, -4 },
            { -11096, 10, -4 },
            { -19767, 10, -4 },
            { 46071, 10, -4 },
            { 45512, 10, -4 },
            { 6024, 10, -4 },
            { 58241, 10, -4 },
            { 44438, 10, -4 },
            { -558, 10, -3 },
            { 48605, 10, -4 },
            { 57393, 10, -4 },
            { -25404, 10, -4 },
            { -16772, 10, -4 },
            { 179, 10, -2 },
            { -5832, 10, -4 },
            { 17796, 10, -4 },
            { 6095, 10, -4 },
            { -38093, 10, -4 },
            { -36449, 10, -4 },
            { -49148, 10, -4 },
            { -6055, 10, -4 },
            { -26988, 10, -4 },
            { -55472, 10, -4 },
            { 3601, 10, -4 },
            { 17127, 10, -4 },
            { 25931, 10, -4 },
            { 24373, 10, -4 },
            { 7198, 10, -4 },
            { 225, 10, -3 },
            { 26304, 10, -4 },
            { 17349, 10, -4 },
            { 45125, 10, -4 },
            { 38527, 10, -4 },
            { -27952, 10, -4 },
            { 54833, 10, -4 },
            { 4795, 10, -3 },
            { 37044, 10, -4 },
            { 67161, 10, -4 },
            { 5894, 10, -3 },
            { 34352, 10, -4 },
            { 51354, 10, -4 },
            { -2539, 10, -3 },
            { 5391, 10, -3 },
            { 39789, 10, -4 },
            { 52753, 10, -4 },
            { 67327, 10, -4 },
            { -28915, 10, -4 },
            { -18026, 10, -4 },
            { 27139, 10, -4 },
            { -15268, 10, -4 },
            { 26997, 10, -4 },
            { -34703, 10, -4 },
            { -40033, 10, -4 },
            { -9555, 10, -4 },
            { -13657, 10, -4 },
            { -4102, 10, -4 },
            { -17785, 10, -4 },
            { -31323, 10, -4 },
            { -24589, 10, -4 },
            { -597, 10, -2 },
            { -63558, 10, -4 },
            { -48119, 10, -4 }
          },
          z {
            { 23749, 10, -4 },
            { 3848, 10, -4 },
            { -10076, 10, -4 },
            { -7438, 10, -4 },
            { -1033, 10, -4 },
            { 8727, 10, -4 },
            { 4614, 10, -4 },
            { 779, 10, -4 },
            { -14876, 10, -4 },
            { 4525, 10, -4 },
            { 11751, 10, -4 },
            { -9828, 10, -4 },
            { 12872, 10, -4 },
            { 3732, 10, -4 },
            { -10514, 10, -4 },
            { 3643, 10, -4 },
            { 636, 10, -3 },
            { 10053, 10, -4 },
            { -6469, 10, -4 },
            { -5397, 10, -4 },
            { -296, 10, -4 },
            { -10267, 10, -4 },
            { 8984, 10, -4 },
            { 502, 10, -4 },
            { 8161, 10, -4 },
            { -4299, 10, -4 },
            { 24189, 10, -4 },
            { 4308, 10, -4 },
            { -4699, 10, -4 },
            { -267, 10, -3 },
            { -7915, 10, -4 },
            { -6879, 10, -4 },
            { -3965, 10, -4 },
            { -987, 10, -4 },
            { -12644, 10, -4 },
            { -881, 10, -3 },
            { 7392, 10, -4 },
            { -19127, 10, -4 },
            { -14597, 10, -4 },
            { -16065, 10, -4 },
            { 14441, 10, -4 },
            { 21356, 10, -4 },
            { 12529, 10, -4 },
            { 23463, 10, -4 },
            { -20906, 10, -4 },
            { -8511, 10, -4 },
            { 10295, 10, -4 },
            { -471, 10, -3 },
            { 2824, 10, -4 },
            { -76, 10, -3 },
            { -16816, 10, -4 },
            { -1121, 10, -3 },
            { -6436, 10, -4 },
            { -21186, 10, -4 },
            { 13096, 10, -4 },
            { 15552, 10, -4 },
            { 5873, 10, -4 },
            { 17209, 10, -4 },
            { 713, 10, -3 },
            { -11435, 10, -4 },
            { -1915, 10, -4 },
            { 27918, 10, -4 },
            { 31254, 10, -4 },
            { -5659, 10, -4 },
            { -1754, 10, -4 },
            { -11268, 10, -4 },
            { -1156, 10, -4 },
            { 32808, 10, -4 },
            { 1568, 10, -4 },
            { -15696, 10, -4 },
            { -11703, 10, -4 },
            { 1909, 10, -4 },
            { 10414, 10, -4 },
            { 16601, 10, -4 },
            { -11609, 10, -4 },
            { -25882, 10, -4 },
            { -24996, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "03967C0300000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 975892, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 76301, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10190206 1 18334572421599153556",
                "10462674 296 18052820536132006443",
                "10930396 42 17615376571221058744",
                "11062273 19 17183908506881212668",
                "11331351 85 18196096766311733789",
                "11386260 185 17764570403236508455",
                "11621639 336 18409166611064970411",
                "12522641 68 18194401091669627404",
                "12788726 201 18260826025404063642",
                "13540713 5 18040990697492386242",
                "13590594 115 18265060317517666401",
                "13692114 37 18123448515650141657",
                "13757389 114 18412549803847690141",
                "14068700 675 17842848986191770786",
                "14114211 80 18126009252467112353",
                "14294032 229 18337680732781751184",
                "14556957 393 18044117841505372756",
                "14790565 3 18121499059938348037",
                "15361156 5 18191330315355917214",
                "15400415 2 17978226063151667621",
                "15444296 8 18271246139638726701",
                "15705408 1 17618222153545013837",
                "15927050 60 18263646169502478480",
                "15979999 66 17907857658196259796",
                "16090146 7 17697319517193533754",
                "16988056 13 17689705781275743261",
                "18365409 1 18336271154063400580",
                "20505436 4 17896607172502087544",
                "21344244 181 17838627656236174100",
                "21365058 27 18124321510544990669",
                "23559900 14 17544472415270118690",
                "24771293 8 17694782218024543296",
                "283562 15 18260265287364113234",
                "3103668 31 18410577301225010629",
                "3388396 114 17686365443713880340",
                "4015057 19 17613722939079589602",
                "4046055 25 18195530526065464100",
                "4353968 344 18339369690781134524",
                "4461854 278 18267041492191688825",
                "6700243 42 17841188646498212692"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 73364, 10, -2 },
                { 1325, 10, -2 },
                { 106, 10, -1 },
                { 15, 10, -1 },
                { 1807, 10, -2 },
                { 681, 10, -2 },
                { -39, 10, -2 },
                { -1121, 10, -2 },
                { 41, 10, -1 },
                { -2439, 10, -2 },
                { 408, 10, -2 },
                { 8, 10, -2 },
                { 14, 10, -1 },
                { -218, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1587329, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4028, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            2,
            36,
            88,
            48,
            92,
            46,
            68,
            67,
            94,
            44,
            81,
            57,
            60,
            31,
            29,
            70,
            91,
            69,
            51,
            90,
            16,
            15,
            63,
            71,
            38,
            42,
            39,
            53,
            96,
            49,
            20,
            41,
            74,
            21,
            86,
            79,
            87,
            19,
            17,
            77,
            30,
            62,
            47,
            35,
            10,
            83,
            93,
            32,
            85,
            45,
            78,
            56,
            22,
            66,
            34,
            73,
            58,
            72,
            5,
            64,
            55,
            26,
            12,
            61,
            11,
            14,
            24,
            18,
            76,
            59,
            13,
            97,
            80,
            50,
            6,
            9,
            75,
            95,
            27,
            8,
            40,
            89,
            23,
            65,
            28,
            52,
            84,
            25,
            3,
            4,
            1,
            54,
            33,
            43,
            37,
            82,
            7
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "36",
        "1 -0.68",
        "10 0.18",
        "13 0.3",
        "14 -0.18",
        "15 0.27",
        "16 0.27",
        "17 -0.33",
        "18 0.48",
        "19 0.27",
        "2 -0.57",
        "24 -0.15",
        "27 0.28",
        "28 0.69",
        "29 -0.15",
        "3 -0.36",
        "30 -0.15",
        "31 -0.15",
        "32 0.08",
        "33 0.06",
        "34 -0.04",
        "35 0.11",
        "36 0.28",
        "37 0.18",
        "38 0.18",
        "4 -0.02",
        "5 -0.81",
        "57 0.27",
        "6 -0.66",
        "64 0.15",
        "65 0.15",
        "66 0.15",
        "67 0.37",
        "68 0.4",
        "7 0.03",
        "8 -0.49",
        "9 -0.41"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 96, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "15",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 5 cation",
        "1 7 cation",
        "1 7 donor",
        "1 8 donor",
        "1 9 acceptor",
        "5 20 22 23 25 26 rings",
        "5 4 9 33 34 35 rings",
        "5 7 14 17 21 24 rings",
        "6 21 24 29 30 31 32 rings",
        "6 5 10 11 12 15 16 rings",
        "6 6 10 13 14 17 18 rings"
      }
    }
  },
  count {
    heavy-atom 38,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}